PubChemLite - Schembl23536901 (C21H15F3N4O3)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC(=C(C=C4)F)C#N

InChI

InChI=1S/C21H15F3N4O3/c1-28(21(30)26-11-2-3-14(22)10(4-11)7-25)18-9-31-8-17-19(18)12-5-15(23)16(24)6-13(12)20(29)27-17/h2-6,18H,8-9H2,1H3,(H,26,30)(H,27,29)/t18-/m1/s1

InChIKey

SJAJPXBWVTZCEU-GOSISDBHSA-N

Compound name

3-(3-cyano-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methylurea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	429.11690	201.0
[M+Na]+	451.09884	211.6
[M-H]-	427.10234	202.6
[M+NH4]+	446.14344	208.0
[M+K]+	467.07278	203.9
[M+H-H2O]+	411.10688	182.4
[M+HCOO]-	473.10782	211.4
[M+CH3COO]-	487.12347	207.1
[M+Na-2H]-	449.08429	200.9
[M]+	428.10907	192.4
[M]-	428.11017	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.11690

201.0

[M+Na]+

451.09884

211.6

[M-H]-

427.10234

202.6

[M+NH4]+

446.14344

208.0

[M+K]+

467.07278

203.9

[M+H-H2O]+

411.10688

182.4

[M+HCOO]-

473.10782

211.4

[M+CH3COO]-

487.12347

207.1

[M+Na-2H]-

449.08429

200.9

[M]+

428.10907

192.4

[M]-

428.11017

192.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl23536901

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe